! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "WATER"
end
*xyz 0 1
S   -1.7439379871  -0.4357267834  -1.9743419325
S   -3.6782087876   1.3418911666   1.3967111718
O   -2.4129260445  -1.5972829464  -2.5224092953
O   -1.3879453508   0.6520616397  -2.8597077537
O   -1.1919870793   2.6455716172   1.4821841720
O   -1.2840163628  -2.4280460929   0.1248021667
O   -0.2797173726   1.8888285268  -0.4201667969
O    5.1431706272  -1.0960051254   1.8200528465
N   -0.3199830924  -0.9078686733  -1.2597801543
N    0.9001611082  -1.9549946765   0.4227418372
N    2.1931966757  -0.3754240048  -0.6887463876
N    3.0177731079  -1.5709517986   1.1601386090
N    4.3649498414   0.0419232937   0.0830668401
C   -2.7424920558   0.1407406023  -0.6355881125
C   -2.4084289513   1.1179733797   0.2724544902
C   -4.0222289537  -0.4162677387  -0.4185708066
C   -4.6417411002   0.1571498045   0.6510652693
C   -0.3071008590  -1.8021621010  -0.2246660308
C   -1.1758302508   1.9116263621   0.3838107953
C    2.0750500842  -1.2668238354   0.2788027945
C    3.3623931909   0.2673468892  -0.7424603560
C    4.1344408103  -0.8875919785   1.0090154714
C    3.5180709907   1.2840245868  -1.8131607221
C   -0.0517874040   3.4720162434   1.7383932765
C    5.0034860213  -2.0483386583   2.8761515502
H   -4.4643317182  -1.1984046832  -1.0151825765
H    0.5271879586  -0.3395679531  -1.4153906875
H   -5.6234881623  -0.0734458718   1.0358504793
H    3.5495283014   0.7890849094  -2.7859789656
H    2.6601348820   1.9565424105  -1.8238744826
H    4.4296858230   1.8604704344  -1.6872088863
H    0.0843236209   4.2120185000   0.9511953240
H   -0.2571731975   3.9754322429   2.6774840217
H    0.8523848986   2.8724254309   1.8389102738
H    4.2055261592  -1.7665523007   3.5619762111
H    5.9520783328  -2.0382420931   3.4046097113
H    4.8165248271  -3.0491928864   2.4896562587
H    0.8767502336  -2.6212983719   1.1845423322
*